4-(6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl)benzoic acid

C26H25NO5 — CID 3776837

IUPAC4-(6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl)benzoic acid
SMILESCCOc1cc2c(cc1OCC)C(c1ccccc1)N(c1ccc(C(=O)O)cc1)C(=O)C2
InChIInChI=1S/C26H25NO5/c1-3-31-22-14-19-15-24(28)27(20-12-10-18(11-13-20)26(29)30)25(17-8-6-5-7-9-17)21(19)16-23(22)32-4-2/h5-14,16,25H,3-4,15H2,1-2H3,(H,29,30)
InChIKeyFKDZKZCQQNJUMB-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.86
Rot. Bonds7

About 4-(6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl)benzoic acid

4-(6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl)benzoic acid (PubChem CID 3776837) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-(6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl)benzoic acid
PubChem CID3776837
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name4-(6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl)benzoic acid
SMILESCCOc1cc2c(cc1OCC)C(c1ccccc1)N(c1ccc(C(=O)O)cc1)C(=O)C2
InChIInChI=1S/C26H25NO5/c1-3-31-22-14-19-15-24(28)27(20-12-10-18(11-13-20)26(29)30)25(17-8-6-5-7-9-17)21(19)16-23(22)32-4-2/h5-14,16,25H,3-4,15H2,1-2H3,(H,29,30)
InChIKeyFKDZKZCQQNJUMB-UHFFFAOYSA-N
XLogP4.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl)benzoic acid?
The IUPAC name of 4-(6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl)benzoic acid (CID 3776837) is 4-(6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl)benzoic acid.
What is the SMILES notation for 4-(6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl)benzoic acid?
The canonical SMILES for 4-(6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl)benzoic acid is CCOc1cc2c(cc1OCC)C(c1ccccc1)N(c1ccc(C(=O)O)cc1)C(=O)C2.
What is the InChIKey of 4-(6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl)benzoic acid?
The InChIKey is FKDZKZCQQNJUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-3-31-22-14-19-15-24(28)27(20-12-10-18(11-13-20)26(29)30)25(17-8-6-5-7-9-17)21(19)16-23(22)32-4-2/h5-14,16,25H,3-4,15H2,1-2H3,(H,29,30).
What are the key properties of 4-(6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl)benzoic acid?
4-(6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl)benzoic acid has a molecular weight of 431.49 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl)benzoic acid is sourced from PubChem (CID 3776837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).